iterations/neb0_image09_iter15.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.849574651391 0.308078198682 0.0623443694236} Si1 1 0.0 1
14 {} {0.850264301748 0.385387618913 0.444259076774} Si2 2 0.0 1
14 {} {0.0995201583177 0.307730788522 0.192327913303} Si3 3 0.0 1
14 {} {0.0997395346645 0.383675792432 0.317579065674} Si4 4 0.0 1
14 {} {0.860761120191 0.543226534016 0.439596068441} Si5 5 0.0 1
14 {} {0.102906387944 0.537742406332 0.304609404155} Si6 6 0.0 1
14 {} {0.846815940181 0.459282192348 0.0667601906229} Si7 7 0.0 1
14 {} {0.845969528747 0.230128339961 0.442243886463} Si8 8 0.0 1
14 {} {0.0992952337185 0.458708658713 0.191931924528} Si9 9 0.0 1
14 {} {0.09567577793 0.229325418932 0.313600154314} Si10 10 0.0 1
8 {} {0.325000736842 0.590332128151 0.52810229078} O1 11 0.0 1
14 {} {0.346799618987 0.657876310187 0.518597079011} Si11 12 0.0 1
8 {} {0.113262420164 0.589565847191 0.208393161555} O2 13 0.0 1
1 {} {0.0131768564221 0.594441275459 0.148729075394} H1 14 0.0 1
8 {} {0.334838336409 0.178091735718 0.540226128136} O3 15 0.0 1
1 {} {0.9337259931 0.175386631375 0.600925079314} H2 16 0.0 1
8 {} {0.084559936302 0.177558588754 0.215928088363} O4 17 0.0 1
1 {} {0.183555295022 0.174021395172 0.155810411568} H3 18 0.0 1
14 {} {0.85029980559 0.308366662207 0.565125692173} Si12 19 0.0 1
14 {} {0.849329995183 0.384853233176 0.938975610031} Si13 20 0.0 1
14 {} {0.0998687335224 0.309769182556 0.694824306966} Si14 21 0.0 1
14 {} {0.10078515221 0.388444107245 0.813217612038} Si15 22 0.0 1
14 {} {0.852583852435 0.537685688165 0.950849499098} Si16 23 0.0 1
14 {} {0.104294083945 0.542551333581 0.821056119711} Si17 24 0.0 1
14 {} {0.851433426528 0.464511835584 0.559995273486} Si18 25 0.0 1
14 {} {0.84597507751 0.229375127597 0.942489133696} Si19 26 0.0 1
14 {} {0.10141709307 0.466570688213 0.690064573706} Si20 27 0.0 1
14 {} {0.0961405071063 0.230613804465 0.814933210009} Si21 28 0.0 1
8 {} {0.363611128767 0.589622508939 0.0466538907795} O5 29 0.0 1
1 {} {0.263410453359 0.594221986305 0.107118002599} H4 30 0.0 1
8 {} {0.109364777554 0.60435332254 0.780449426745} O6 31 0.0 1
1 {} {0.107788849033 0.626914922533 0.706206764644} H5 32 0.0 1
8 {} {0.334885947924 0.177901242772 0.0410529865417} O7 33 0.0 1
1 {} {0.933870088567 0.174229601906 0.10099303424} H6 34 0.0 1
8 {} {0.0850612785693 0.180101514713 0.713805303471} O8 35 0.0 1
1 {} {0.184595013208 0.176219169262 0.654060216234} H7 36 0.0 1
14 {} {0.349677520051 0.308110688323 0.0625054464669} Si22 37 0.0 1
14 {} {0.350353448994 0.384662656158 0.443318166171} Si23 38 0.0 1
14 {} {0.599704656344 0.308348892114 0.192335639236} Si24 39 0.0 1
14 {} {0.600813865422 0.384380652602 0.317883851606} Si25 40 0.0 1
14 {} {0.349078697279 0.540150804875 0.435489119437} Si26 41 0.0 1
14 {} {0.606785678081 0.542999995586 0.313681410956} Si27 42 0.0 1
14 {} {0.354569857413 0.459026621304 0.0692404201465} Si28 43 0.0 1
14 {} {0.345487765352 0.229725627145 0.442136118182} Si29 44 0.0 1
14 {} {0.602290614846 0.461910050549 0.200783476659} Si30 45 0.0 1
14 {} {0.595806402515 0.229893842194 0.313894622998} Si31 46 0.0 1
8 {} {0.874100098969 0.591034707323 0.540737121969} O9 47 0.0 1
1 {} {0.953758246817 0.621591361959 0.535912244399} H8 48 0.0 1
8 {} {0.617573649406 0.591388616677 0.208669041736} O10 49 0.0 1
1 {} {0.515419229505 0.59580656872 0.15044522273} H9 50 0.0 1
8 {} {0.834575715301 0.178645785042 0.540713807585} O11 51 0.0 1
1 {} {0.433807975989 0.174765566819 0.600521670699} H10 52 0.0 1
8 {} {0.585047318353 0.178229969871 0.215899299969} O12 53 0.0 1
1 {} {0.684034248609 0.174588311826 0.155796264692} H11 54 0.0 1
14 {} {0.34906818308 0.307879172282 0.564879384236} Si32 55 0.0 1
14 {} {0.351629463618 0.385002284353 0.939637362363} Si33 56 0.0 1
14 {} {0.599544690527 0.308818685105 0.693493041853} Si34 57 0.0 1
14 {} {0.600396499931 0.387008163763 0.811904568988} Si35 58 0.0 1
14 {} {0.354517963233 0.537211394177 0.953670756024} Si36 59 0.0 1
14 {} {0.601230435429 0.541685803908 0.818619936066} Si37 60 0.0 1
14 {} {0.351717101685 0.463120224269 0.560489946178} Si38 61 0.0 1
14 {} {0.346214504358 0.229396225227 0.942659302305} Si39 62 0.0 1
14 {} {0.60161705273 0.465106067931 0.690479026152} Si40 63 0.0 1
14 {} {0.595990990837 0.230111587259 0.814614532198} Si41 64 0.0 1
8 {} {0.8619857679 0.590268650097 0.0434443389286} O13 65 0.0 1
1 {} {0.763299610174 0.594371334965 0.105706454689} H12 66 0.0 1
8 {} {0.595605427787 0.596950671085 0.742829287061} O14 67 0.0 1
14 {} {0.593567921727 0.662464874489 0.742527402168} Si42 68 0.0 1
8 {} {0.834882837337 0.177879637771 0.0408766838648} O15 69 0.0 1
1 {} {0.433907797028 0.174396120218 0.101173531869} H13 70 0.0 1
8 {} {0.58474823854 0.179326788067 0.714254014248} O16 71 0.0 1
1 {} {0.684087804185 0.175793062553 0.654237081696} H14 72 0.0 1
7 {} {0.450262702426 0.688147651013 0.640906083117} N 73 0.0 1
1 {} {0.441959568723 0.751525519464 0.646341303683} H16 74 0.0 1
9 {} {0.790703634434 0.680846833665 0.72145954952} F4 75 0.0 1
9 {} {0.267119636521 0.682461575176 0.393318839143} F5 76 0.0 1
9 {} {0.539909454037 0.680279080102 0.878801539711} F3 77 0.0 1
9 {} {0.138823135273 0.662977425774 0.587852586161} F1 78 0.0 1
9 {} {0.436310319939 0.791141003106 0.662475542155} F2 79 0.0 1
9 {} {0.553899848333 0.658137960209 0.45380227239} F6 80 0.0 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end